Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
---|---|---|---|---|---|---|---|---|---|---|
Schnetpack | 688 | 1 | 3 | 3 months ago | 10 | September 29, 2023 | 3 | other | Python | |
SchNetPack - Deep Neural Networks for Atomistic Systems | ||||||||||
Nequip | 478 | 4 months ago | 2 | June 21, 2022 | 17 | mit | Python | |||
NequIP is a code for building E(3)-equivariant interatomic potentials | ||||||||||
Torchmd | 465 | 1 | 3 months ago | 5 | July 17, 2023 | 10 | mit | Python | ||
End-To-End Molecular Dynamics (MD) Engine using PyTorch | ||||||||||
Gpumd | 273 | 3 months ago | 18 | gpl-3.0 | Cuda | |||||
Graphics Processing Units Molecular Dynamics | ||||||||||
Tensormol | 190 | 6 years ago | 1 | November 08, 2017 | 16 | gpl-3.0 | Python | |||
Tensorflow + Molecules = TensorMol | ||||||||||
Allegro | 169 | a year ago | mit | Python | ||||||
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials | ||||||||||
Sgdml | 124 | 8 months ago | 10 | mit | Python | |||||
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model | ||||||||||
Awesome Molecular Docking | 81 | a year ago | mit | |||||||
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks. | ||||||||||
Nnpops | 60 | 9 months ago | 1 | March 15, 2022 | 24 | other | C++ | |||
High-performance operations for neural network potentials | ||||||||||
Litmatter | 55 | 6 months ago | 2 | mit | Jupyter Notebook | |||||
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs. |